tert-butyl 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate

C35H32F2N4O5 — CID 161113788

About tert-butyl 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate

tert-butyl 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 161113788) has the molecular formula C35H32F2N4O5 and a molecular weight of 626.66 g/mol. Its IUPAC name is tert-butyl 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate
• PubChem CID: 161113788
• Molecular Formula: C35H32F2N4O5
• Molecular Weight: 626.66 g/mol
• Exact Mass: 626.23
• IUPAC Name: tert-butyl 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate
• SMILES: COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)cc(Cc4ccc5ccn(C(=O)OC(C)(C)C)c5n4)c3C2=O)c(OC)c1
• InChI: InChI=1S/C35H32F2N4O5/c1-35(2,3)46-34(43)41-14-13-20-9-11-23(38-32(20)41)15-22-16-27(31-25(36)7-6-8-26(31)37)39-28-19-40(33(42)30(22)28)18-21-10-12-24(44-4)17-29(21)45-5/h6-14,16-17H,15,18-19H2,1-5H3
• InChIKey: CAEYWPBOGXGTQQ-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 95.78 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.66
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate?

The IUPAC name of tert-butyl 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate (CID 161113788) is tert-butyl 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate is COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)cc(Cc4ccc5ccn(C(=O)OC(C)(C)C)c5n4)c3C2=O)c(OC)c1.

What is the InChIKey of tert-butyl 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate?

The InChIKey is CAEYWPBOGXGTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F2N4O5/c1-35(2,3)46-34(43)41-14-13-20-9-11-23(38-32(20)41)15-22-16-27(31-25(36)7-6-8-26(31)37)39-28-19-40(33(42)30(22)28)18-21-10-12-24(44-4)17-29(21)45-5/h6-14,16-17H,15,18-19H2,1-5H3.

What are the key properties of tert-butyl 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate?

tert-butyl 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 626.66 g/mol, XLogP of 6.92, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 161113788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).